8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene

C₂₇H₂₇NO — CID 171967717

About 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171967717) has the molecular formula C₂₇H₂₇NO and a molecular weight of 381.52 g/mol. Its IUPAC name is 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

• Compound Name: 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
• PubChem CID: 171967717
• Molecular Formula: C₂₇H₂₇NO
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.21
• IUPAC Name: 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
• SMILES: C1=C(c2ccccc2OCc2ccccc2)CC2CCC1N2Cc1ccccc1
• InChI: InChI=1S/C27H27NO/c1-3-9-21(10-4-1)19-28-24-15-16-25(28)18-23(17-24)26-13-7-8-14-27(26)29-20-22-11-5-2-6-12-22/h1-14,17,24-25H,15-16,18-20H2
• InChIKey: RCGJFQGPMYTYIJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?

The IUPAC name of 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 171967717) is 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene.

What is the SMILES notation for 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?

The canonical SMILES for 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene is C1=C(c2ccccc2OCc2ccccc2)CC2CCC1N2Cc1ccccc1.

What is the InChIKey of 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?

The InChIKey is RCGJFQGPMYTYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO/c1-3-9-21(10-4-1)19-28-24-15-16-25(28)18-23(17-24)26-13-7-8-14-27(26)29-20-22-11-5-2-6-12-22/h1-14,17,24-25H,15-16,18-20H2.

What are the key properties of 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene?

8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 381.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171967717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171967717 — identifiers, structure, computed properties (public domain)

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